[2-(1,4-dithiocan-2-yloxy)-2-oxoethyl] 2,2-dimethylbutanoate

C14H24O4S2 — CID 59638258

IUPAC[2-(1,4-dithiocan-2-yloxy)-2-oxoethyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC(=O)OC1CSCCCCS1
InChIInChI=1S/C14H24O4S2/c1-4-14(2,3)13(16)17-9-11(15)18-12-10-19-7-5-6-8-20-12/h12H,4-10H2,1-3H3
InChIKeyCFTSGVZHBDFIRE-UHFFFAOYSA-N
MW320.48 g/mol
LogP3.10
Rot. Bonds5

About [2-(1,4-dithiocan-2-yloxy)-2-oxoethyl] 2,2-dimethylbutanoate

[2-(1,4-dithiocan-2-yloxy)-2-oxoethyl] 2,2-dimethylbutanoate (PubChem CID 59638258) has the molecular formula C14H24O4S2 and a molecular weight of 320.48 g/mol. Its IUPAC name is [2-(1,4-dithiocan-2-yloxy)-2-oxoethyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[2-(1,4-dithiocan-2-yloxy)-2-oxoethyl] 2,2-dimethylbutanoate
PubChem CID59638258
Molecular FormulaC14H24O4S2
Molecular Weight320.48 g/mol
Exact Mass320.11
IUPAC Name[2-(1,4-dithiocan-2-yloxy)-2-oxoethyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC(=O)OC1CSCCCCS1
InChIInChI=1S/C14H24O4S2/c1-4-14(2,3)13(16)17-9-11(15)18-12-10-19-7-5-6-8-20-12/h12H,4-10H2,1-3H3
InChIKeyCFTSGVZHBDFIRE-UHFFFAOYSA-N
XLogP3.10
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.48
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2-cyclopropyloxy-2-oxoethyl) 2,2-dimethylbutanoate
CID 118132262
thian-2-yl 2,2-dimethylbutanoate
CID 23554134
1,4-dithiepan-2-yl 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate
CID 159328975
1,4-dithian-2-ylmethyl 2,2-dimethylbutanoate
CID 59848059
[2-(2-adamantyloxy)-2-oxoethyl] 2,2-dimethylbutanoate
CID 59289706
[2-(2-cyclopentylbutan-2-yloxy)-2-oxoethyl] 2,2-dimethylbutanoate;ethane
CID 91000884
[2-[(5-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate
CID 59326446
[2-[(2,2-dimethyl-1,3-dioxan-5-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate
CID 71020817
[1-(1,4-oxathiepan-2-yloxy)-1-oxopropan-2-yl] 2,2-dimethylbutanoate
CID 59638178
[2-(5-methyl-2-oxooxolan-3-yl)oxy-2-oxoethyl] 2,2-dimethylbutanoate
CID 67473202
[2-[(2-cyclopentyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate
CID 67473178
[2-(3-ethyl-2-methylpentan-3-yl)oxy-2-oxoethyl] 2,2-dimethylbutanoate
CID 129085463

Frequently Asked Questions

What is the IUPAC name of [2-(1,4-dithiocan-2-yloxy)-2-oxoethyl] 2,2-dimethylbutanoate?
The IUPAC name of [2-(1,4-dithiocan-2-yloxy)-2-oxoethyl] 2,2-dimethylbutanoate (CID 59638258) is [2-(1,4-dithiocan-2-yloxy)-2-oxoethyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [2-(1,4-dithiocan-2-yloxy)-2-oxoethyl] 2,2-dimethylbutanoate?
The canonical SMILES for [2-(1,4-dithiocan-2-yloxy)-2-oxoethyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCC(=O)OC1CSCCCCS1.
What is the InChIKey of [2-(1,4-dithiocan-2-yloxy)-2-oxoethyl] 2,2-dimethylbutanoate?
The InChIKey is CFTSGVZHBDFIRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O4S2/c1-4-14(2,3)13(16)17-9-11(15)18-12-10-19-7-5-6-8-20-12/h12H,4-10H2,1-3H3.
What are the key properties of [2-(1,4-dithiocan-2-yloxy)-2-oxoethyl] 2,2-dimethylbutanoate?
[2-(1,4-dithiocan-2-yloxy)-2-oxoethyl] 2,2-dimethylbutanoate has a molecular weight of 320.48 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,4-dithiocan-2-yloxy)-2-oxoethyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 59638258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).